2-amino-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyridine-4-carboxamide

• ChemBase编号: 434549
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: C(=O)(N(Cc1c(cncc1)C)C)c1cc(ncc1)N
• Canonical SMILES: Nc1nccc(c1)C(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C14H16N4O/c1-10-8-16-5-3-12(10)9-18(2)14(19)11-4-6-17-13(15)7-11/h3-8H,9H2,1-2H3,(H2,15,17)
• InChIKey: CSEMHIPLRUPHFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyridine-4-carboxamide
• IUPAC传统名: 2-amino-N-methyl-N-[(3-methylpyridin-4-yl)methyl]pyridine-4-carboxamide
• 别名: 2-amino-N-methyl-N-[(3-methylpyridin-4-yl)methyl]isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44266465
• LogD (pH = 7.4): 0.8321902
• Log P: 0.83931947
• 摩尔折射率: 75.2837 cm^3
• 极化性: 27.543869 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.12
• LOG S: -1.18
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3